GENERAL INFO

Title: 000174397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1176.28184530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9459 0.3109 -0.0825 1.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2451 -135.2676 -128.8693 -3.2695 -1.7107 -4.0036

JOB |

Energies

Energy Value Units
SCF Done: -1176.28188718 Eh
Zero-point correction 0.449198 Eh
Thermal correction to Energy 0.474929 Eh
Thermal correction to Enthalpy 0.475873 Eh
Thermal correction to Gibbs Free Energy 0.387490 Eh
Sum of electronic and zero-point Energies -1175.832690 Eh
Sum of electronic and thermal Energies -1175.806958 Eh
Sum of electronic and thermal Enthalpies -1175.806014 Eh
Sum of electronic and thermal Free Energies -1175.894397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9518 -0.2624 -0.1139 1.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6881 -135.6805 -128.2587 -2.9849 1.5055 3.4072

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